Abstract Design of the molecular structures and control of the crystal packing reas critical for
the development of solid-state and aggregation-induced emitters (AIEgens). Here in, we …

In this study, the complicated solvation behaviors of arbutin were studied from both
experiment investigations and theoretical calculations. Six solid forms of arbutin, namely the …

Density functional theory investigation of regium (Rg)− π bonding using the RgL–X model
system, where Rg= Cu and Ag; L= CN, NO2, and OH; X= π-conjugated system (benzene …

The chapter discusses the fundamentals of electronic structure calculations, mainly within
the framework of density functional theory (DFT). It presents the evolution of DFT from its …

This work describes the synthesis, molecular structure, and packaging of the compounds 6-
bromo-2, 3-dimethoxybenzaldehyde (6-BRB) and 5-bromo-2, 3-dimethoxybenzaldehyde (5 …

Solving the structural behavior of RNA is a big challenge for understanding researchers and
biogenetic engineers. We used the coordination tool to understand the UMP-RNA's …

Abstract 2′, 4′-Dichloro-5′-fluoroacetophenone is a key intermediate in the preparation
of ciprofloxacin hydrochloride, a broad-spectrum quinolone antibacterial drug. Wherein …

Tetrel bond, a weak noncovalent interaction between the σ‐hole of a Group IV element
(silicon in our case) and the cloud of an electronegative element (oxygen in our case) is the …

Abstract The Density Functional Theory (DFT) was used to study the electronic, optical, and
vibrational properties of acetohexamide and tolazamide crystals. Hirshfeld surface analysis …

The synthesis of 1-(bromomethyl)-3, 5-dimethoxybenzene, a crucial intermediate in the
formation of various natural products, was carried out through a straightforward three-step …